Exploring the new three-dimensional ab initio interaction energy surface of the Ar-HF complex: rovibrational calculations for Ar-HF and Ar-DF with vibrationally excited diatoms

The Journal of Chemical Physics
Piotr Jankowski

Abstract

Several features and the performance of the recently published [P. Jankowski and M. Ziolkowski, Mol. Phys. 104, 2293 (2006)] three-dimensional intermolecular potential energy surface for the Ar-HF complex have been investigated. This full-dimensional surface has been obtained using the method of the local expansion of the exact interaction energy surface [P. Jankowski, J. Chem. Phys. 121, 1655 (2004)] in the Taylor series with respect to intramolecular coordinates. The interaction energies have been calculated with the coupled-cluster supermolecular method with single, double, and noniterative triple excitations. The convergence of the interaction energy with respect to the size of the basis set is discussed. The two-dimensional surfaces resulting from averaging of the full-dimensional surface over the intramolecular vibration of HF have been obtained and directly compared to the empirical H6(4,3,2) set of surfaces proposed by Hutson [J. Chem. Phys. 96, 6752 (1992)]. A very good agreement has been observed. The averaged potentials have been used to calculate the rovibrational energy levels of the Ar-HF and Ar-DF complexes and compared to the experimental data. The accuracy of rovibrational calculations achieved with the new sur...Continue Reading

References

Dec 25, 2002·Journal of Clinical Pathology·M JeziorskaP N Durrington
Sep 24, 2005·The Journal of Chemical Physics·Piotr Jankowski, Krzysztof Szalewicz
Dec 3, 2008·The Journal of Chemical Physics·Konrad PatkowskiAllan H Harvey

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Citations

Jun 18, 2009·The Journal of Chemical Physics·Yali CuiDaiqian Xie
Mar 8, 2013·The Journal of Chemical Physics·Piotr JankowskiKrzysztof Szalewicz
Feb 18, 2015·The Journal of Physical Chemistry. a·Piotr JankowskiKrzysztof Szalewicz
Aug 12, 2014·Journal of Chemical Theory and Computation·Daniel G A SmithKonrad Patkowski

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